"Frustration" of orbital interactions in Lewis base/Lewis acid adducts: a computational study of H2 uptake by phosphanylboranes R2P=BR'2
2009 (English)In: European Journal of Inorganic Chemistry, ISSN 1434-1948, E-ISSN 1099-0682, no 19, 2759-2764 p.Article in journal (Refereed) Published
The reaction of mol. hydrogen with phosphanylboranes R2P:BR'2 (1) is systematically studied by d. functional theory calcns. and second order Moller-Plesset perturbation theory. The potential energy barriers and the exothermicity of H2 uptake are reported for a series of phosphanylboranes with different electron-donating and -withdrawing groups bound to phosphorus and boron. Systematic MO anal. reveals that the "frustration" between boron and phosphorus can be increased by modifying the substituents, and thus, AO interactions could be exploited in order to increase the reactivity of 1. Addnl., authors found a correlation between the potential energy barrier for H2 uptake and the energy of the HOMO of the P:B complex, which could be relevant for the prediction of the properties of candidate compds. for H2 activation and therefore useful for the development of such systems. [on SciFinder(R)]
Place, publisher, year, edition, pages
Weinheim: Wiley-VCH Verlag GmbH & Co. KGaA , 2009. no 19, 2759-2764 p.
IdentifiersURN: urn:nbn:se:su:diva-29965DOI: 10.1002/ejic.200900311ISI: 000267915100002OAI: oai:DiVA.org:su-29965DiVA: diva2:236579
CAPLUS AN 2009:789341(Journal)2009-09-242009-09-242010-04-09Bibliographically approved